[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid

C12H12ClO3PS — CID 70335767

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid
SMILESCC(=O)C(c1csc2ccc(Cl)cc12)P(C)(=O)O
InChIInChI=1S/C12H12ClO3PS/c1-7(14)12(17(2,15)16)10-6-18-11-4-3-8(13)5-9(10)11/h3-6,12H,1-2H3,(H,15,16)
InChIKeyZGQDFRLEOVYSCD-UHFFFAOYSA-N
MW302.72 g/mol
LogP4.09
Rot. Bonds3

About [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid (PubChem CID 70335767) has the molecular formula C12H12ClO3PS and a molecular weight of 302.72 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid
PubChem CID70335767
Molecular FormulaC12H12ClO3PS
Molecular Weight302.72 g/mol
Exact Mass301.99
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid
SMILESCC(=O)C(c1csc2ccc(Cl)cc12)P(C)(=O)O
InChIInChI=1S/C12H12ClO3PS/c1-7(14)12(17(2,15)16)10-6-18-11-4-3-8(13)5-9(10)11/h3-6,12H,1-2H3,(H,15,16)
InChIKeyZGQDFRLEOVYSCD-UHFFFAOYSA-N
XLogP4.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68730569
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(5-chloro-2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
CID 25265375
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729113
[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
CID 11200972
[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid
CID 58062106
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68732423
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid
CID 66887784
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
CID 68923017
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2-methylphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68923022
2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride
CID 119091237

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid (CID 70335767) is [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid is CC(=O)C(c1csc2ccc(Cl)cc12)P(C)(=O)O.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid?
The InChIKey is ZGQDFRLEOVYSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClO3PS/c1-7(14)12(17(2,15)16)10-6-18-11-4-3-8(13)5-9(10)11/h3-6,12H,1-2H3,(H,15,16).
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid has a molecular weight of 302.72 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid is sourced from PubChem (CID 70335767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).